1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea
C58H80N16O13S3 — CID 158030418
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCC(C)c1cc(C#N)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CCOc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1
InChIInChI=1S/C20H29N5O5S.C19H24N6O4S.C19H27N5O4S/c1-6-29-16-10-14(12(2)3)18(17(22-16)13(4)5)23-20(26)24-31(27,28)15-11-21-25-8-7-9-30-19(15)25;1-11(2)14-8-13(9-20)22-16(12(3)4)17(14)23-19(26)24-30(27,28)15-10-21-25-6-5-7-29-18(15)25;1-11(2)14-9-13(5)21-16(12(3)4)17(14)22-19(25)23-29(26,27)15-10-20-24-7-6-8-28-18(15)24/h10-13H,6-9H2,1-5H3,(H2,23,24,26);8,10-12H,5-7H2,1-4H3,(H2,23,24,26);9-12H,6-8H2,1-5H3,(H2,22,23,25)
InChIKeyFHCPEVCKWGZMHO-UHFFFAOYSA-N
MW1305.58 g/mol
LogP9.03
Rot. Bonds17
About 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea
1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea (PubChem CID 158030418) has the molecular formula C58H80N16O13S3 and a molecular weight of 1305.58 g/mol. Its IUPAC name is 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea.
Molecular Properties
| Compound Name | 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea |
|---|---|
| PubChem CID | 158030418 |
| Molecular Formula | C58H80N16O13S3 |
| Molecular Weight | 1305.58 g/mol |
| Exact Mass | 1304.53 |
| IUPAC Name | 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea |
| SMILES | CC(C)c1cc(C#N)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CCOc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1 |
| InChI | InChI=1S/C20H29N5O5S.C19H24N6O4S.C19H27N5O4S/c1-6-29-16-10-14(12(2)3)18(17(22-16)13(4)5)23-20(26)24-31(27,28)15-11-21-25-8-7-9-30-19(15)25;1-11(2)14-8-13(9-20)22-16(12(3)4)17(14)23-19(26)24-30(27,28)15-10-21-25-6-5-7-29-18(15)25;1-11(2)14-9-13(5)21-16(12(3)4)17(14)22-19(25)23-29(26,27)15-10-20-24-7-6-8-28-18(15)24/h10-13H,6-9H2,1-5H3,(H2,23,24,26);8,10-12H,5-7H2,1-4H3,(H2,23,24,26);9-12H,6-8H2,1-5H3,(H2,22,23,25) |
| InChIKey | FHCPEVCKWGZMHO-UHFFFAOYSA-N |
| XLogP | 9.03 |
| TPSA | 378.65 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1305.58 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea (CID 158030418) is 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea is CC(C)c1cc(C#N)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CCOc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.
What is the InChIKey of 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The InChIKey is FHCPEVCKWGZMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S.C19H24N6O4S.C19H27N5O4S/c1-6-29-16-10-14(12(2)3)18(17(22-16)13(4)5)23-20(26)24-31(27,28)15-11-21-25-8-7-9-30-19(15)25;1-11(2)14-8-13(9-20)22-16(12(3)4)17(14)23-19(26)24-30(27,28)15-10-21-25-6-5-7-29-18(15)25;1-11(2)14-9-13(5)21-16(12(3)4)17(14)22-19(25)23-29(26,27)15-10-20-24-7-6-8-28-18(15)24/h10-13H,6-9H2,1-5H3,(H2,23,24,26);8,10-12H,5-7H2,1-4H3,(H2,23,24,26);9-12H,6-8H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea?
1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea has a molecular weight of 1305.58 g/mol, XLogP of 9.03, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-ethoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[6-methyl-2,4-di(propan-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158030418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158030418 — identifiers, structure, computed properties (public domain)
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